PubChemLite - Schembl12709546 (C30H42N2O9S)

Structural Information

Molecular Formula

SMILES

CC1(OCCO1)CCCCN(C[C@H]([C@H](CC2=CC=CC=C2)NC(=O)O[C@H]3CCOC3)O)S(=O)(=O)C4=CC=C(C=C4)OC

InChI

InChI=1S/C30H42N2O9S/c1-30(39-18-19-40-30)15-6-7-16-32(42(35,36)26-12-10-24(37-2)11-13-26)21-28(33)27(20-23-8-4-3-5-9-23)31-29(34)41-25-14-17-38-22-25/h3-5,8-13,25,27-28,33H,6-7,14-22H2,1-2H3,(H,31,34)/t25-,27-,28+/m0/s1

InChIKey

SATKFJFTOYMCJB-RZDMPUFOSA-N

Compound name

[(3S)-oxolan-3-yl] N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-[4-(2-methyl-1,3-dioxolan-2-yl)butyl]amino]-1-phenylbutan-2-yl]carbamate

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	607.26838	240.3
[M+Na]+	629.25032	236.8
[M-H]-	605.25382	252.4
[M+NH4]+	624.29492	242.1
[M+K]+	645.22426	240.7
[M+H-H2O]+	589.25836	234.0
[M+HCOO]-	651.25930	249.4
[M+CH3COO]-	665.27495	257.0
[M+Na-2H]-	627.23577	238.8
[M]+	606.26055	246.9
[M]-	606.26165	246.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

607.26838

240.3

[M+Na]+

629.25032

236.8

[M-H]-

605.25382

252.4

[M+NH4]+

624.29492

242.1

[M+K]+

645.22426

240.7

[M+H-H2O]+

589.25836

234.0

[M+HCOO]-

651.25930

249.4

[M+CH3COO]-

665.27495

257.0

[M+Na-2H]-

627.23577

238.8

[M]+

606.26055

246.9

[M]-

606.26165

246.9

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Schembl12709546

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe